Information card for entry 7701867

Structure parameters

• Formula: C7 H13 Cl2 Hg N O2 P S
• Calculated formula: C7 H13 Cl2 Hg N O2 P S
• Title of publication: The First Coordination Polymers with an [O]2[N]P(S)-Hg Segment: A Combined Experimental, Theoretical and Database Study of Covalent Bonds and Non-covalent Interactions
• Authors of publication: Torabi, Elham; Pourayoubi, Mehrdad; Izadyar, Mohammad; Andreev, Pavel; Shchegravina, Ekaterina S.
• Journal of publication: Dalton Transactions
• Year of publication: 2019
• a: 7.5816 ± 0.0003 Å
• b: 7.6514 ± 0.0004 Å
• c: 12.7568 ± 0.0005 Å
• α: 101.717 ± 0.004°
• β: 104.651 ± 0.004°
• γ: 102.378 ± 0.004°
• Cell volume: 672.9 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No